8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

C30H31F3N6O2 — CID 118930607

IUPAC8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCn3nnc4ccccc43)c2C1
InChIInChI=1S/C30H31F3N6O2/c1-29(2,3)35-28(41)38-15-13-22-21(19-7-6-8-20(17-19)30(31,32)33)11-12-23(24(22)18-38)27(40)34-14-16-39-26-10-5-4-9-25(26)36-37-39/h4-12,17H,13-16,18H2,1-3H3,(H,34,40)(H,35,41)
InChIKeyVSGOPZPPQFLCAI-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.41
Rot. Bonds5

About 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930607) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930607
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Name8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCn3nnc4ccccc43)c2C1
InChIInChI=1S/C30H31F3N6O2/c1-29(2,3)35-28(41)38-15-13-22-21(19-7-6-8-20(17-19)30(31,32)33)11-12-23(24(22)18-38)27(40)34-14-16-39-26-10-5-4-9-25(26)36-37-39/h4-12,17H,13-16,18H2,1-3H3,(H,34,40)(H,35,41)
InChIKeyVSGOPZPPQFLCAI-UHFFFAOYSA-N
XLogP5.41
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930607) is 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCn3nnc4ccccc43)c2C1.
What is the InChIKey of 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is VSGOPZPPQFLCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-29(2,3)35-28(41)38-15-13-22-21(19-7-6-8-20(17-19)30(31,32)33)11-12-23(24(22)18-38)27(40)34-14-16-39-26-10-5-4-9-25(26)36-37-39/h4-12,17H,13-16,18H2,1-3H3,(H,34,40)(H,35,41).
What are the key properties of 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 564.61 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).